2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 841570
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: N1(Cc2c(OC(C1)c1ccccc1)cccc2)CC(=O)NCc1sccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCc1cccs1
• InChI: InChI=1S/C22H22N2O2S/c25-22(23-13-19-10-6-12-27-19)16-24-14-18-9-4-5-11-20(18)26-21(15-24)17-7-2-1-3-8-17/h1-12,21H,13-16H2,(H,23,25)
• InChIKey: VUBPBKFBKGOTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.211142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7672925
• LogD (pH = 7.4): 3.8374424
• Log P: 3.9017577
• 摩尔折射率: 107.6837 cm^3
• 极化性: 41.88944 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5